ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(oxoBLAHyl)oxyacetyl]aminomethyl]cyclohexane-1-carboxylic 4-[[2-(oxoBLAHyl)oxyacetyl]amino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	11.54	-64.16	1	7	-1	109	398.435	6	↓ MOL2 SDF SMILES Flexibase

5562870

Analogs

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Popular Name: 4-[2-(methyl-oxo-BLAHyl)oxypropanoylamino]butanoic 4-[2-(methyl-oxo-BLAHyl)oxypropa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	0.86	-54.88	1	7	-1	108	372.397	7	↓ MOL2 SDF SMILES Flexibase

5562873

Analogs

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Popular Name: 4-[2-(methyl-oxo-BLAHyl)oxypropanoylamino]butanoic 4-[2-(methyl-oxo-BLAHyl)oxypropa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	0.79	-54.85	1	7	-1	108	372.397	7	↓ MOL2 SDF SMILES Flexibase

11798148

Analogs

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Popular Name: (2R)-3-methyl-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoic (2R)-3-methyl-2-[(4-oxo-2,3-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	2.64	-53.48	0	5	-1	80	301.318	4	↓ MOL2 SDF SMILES Flexibase

11798150

Analogs

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Popular Name: (2S)-3-methyl-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoic (2S)-3-methyl-2-[(4-oxo-2,3-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	2.57	-61.65	0	5	-1	80	301.318	4	↓ MOL2 SDF SMILES Flexibase

11800315

Analogs

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Popular Name: 3-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethoxy]benzoic 3-[2-[(6-methyl-4-oxo-2,3-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	2.08	-68.42	0	6	-1	89	379.388	6	↓ MOL2 SDF SMILES Flexibase

11800692

Analogs

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Popular Name: 2-[4-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]phenyl]acetic 2-[4-[(4-oxo-2,3-dihydro-1H-cycl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	2.18	-57.35	0	5	-1	80	349.362	5	↓ MOL2 SDF SMILES Flexibase

11803303

Analogs

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Popular Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic 2-[(6-methyl-4-oxo-2,3-dihydro-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	2.29	-51.19	0	5	-1	80	349.362	4	↓ MOL2 SDF SMILES Flexibase

11824771

Analogs

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Popular Name: 4-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoic 4-[(8-chloro-4-oxo-2,3-dihydro-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	1.61	-52.81	0	5	-1	80	321.736	5	↓ MOL2 SDF SMILES Flexibase

11832640

Analogs

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Popular Name: 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethoxy]benzoic 4-[2-[(4-oxo-2,3-dihydro-1H-cycl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	1.71	-64.19	0	6	-1	89	365.361	6	↓ MOL2 SDF SMILES Flexibase

11833208

Analogs

11890077

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Popular Name: 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2,2-dimethyl-propanoic 3-[(8-chloro-4-oxo-2,3-dihydro-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	2.3	-51.91	0	5	-1	80	335.763	4	↓ MOL2 SDF SMILES Flexibase

11833221

Analogs

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Popular Name: 3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic 3-[(4-oxo-2,3-dihydro-1H-cyclope…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	1.93	-63.36	0	5	-1	80	335.335	4	↓ MOL2 SDF SMILES Flexibase

11833433

Analogs

11962885

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic 3-[(6-methyl-4-oxo-2,3-dihydro-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	1.94	-47.58	0	5	-1	80	287.291	4	↓ MOL2 SDF SMILES Flexibase

11993246

Analogs

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Popular Name: 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic 3-[(6-methyl-4-oxo-2,3-dihydro-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	2.31	-62.73	0	5	-1	80	349.362	4	↓ MOL2 SDF SMILES Flexibase

11994363

Analogs

11994364

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Popular Name: 5-[(1R)-1-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethyl]furan-2-carboxylic 5-[(1R)-1-[(6-methyl-4-oxo-2,3-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	2.88	-67.3	0	6	-1	93	353.35	4	↓ MOL2 SDF SMILES Flexibase

11994364

Analogs

11994363

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Popular Name: 5-[(1S)-1-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethyl]furan-2-carboxylic 5-[(1S)-1-[(6-methyl-4-oxo-2,3-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	2.93	-67.62	0	6	-1	93	353.35	4	↓ MOL2 SDF SMILES Flexibase

20892419

Analogs

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Popular Name: (2-amino-2-oxo-ethyl) (2-amino-2-oxo-ethyl)

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	6.59	-25.8	2	7	0	109	317.297	6	↓ MOL2 SDF SMILES Flexibase

20892423

Analogs

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Popular Name: 2-(1,3-dioxoisoindolin-2-yl)ethyl 2-(1,3-dioxoisoindolin-2-yl)ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	12.41	-25.97	0	8	0	105	433.416	7	↓ MOL2 SDF SMILES Flexibase

12854908

Analogs

39293568

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-benzyl-4-piperidyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide N-(1-benzyl-4-piperidyl)-2-[(4-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	13.7	-60.85	2	6	1	73	433.528	6	↓ MOL2 SDF SMILES Flexibase

13014736

Analogs

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Popular Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (4-oxo-2,3-dihydro-1H-cyclopenta…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	11.8	-23.39	0	7	0	94	441.505	7	↓ MOL2 SDF SMILES Flexibase

949201

Analogs

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Popular Name: 7-[2-keto-2-(2-naphthyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one 7-[2-keto-2-(2-naphthyl)ethoxy]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.72	3.05	-23.85	0	4	0	56	370.404	4	↓ MOL2 SDF SMILES Flexibase

949211

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	4.9	-15.89	0	3	0	39	374.358	4	↓ MOL2 SDF SMILES Flexibase

949212

Analogs

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Popular Name:

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	5.04	-13.26	0	3	0	39	374.358	4	↓ MOL2 SDF SMILES Flexibase

1787457

Analogs

1960681
1962025
1962076

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Popular Name: 2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(o-tolyl)acetamide 2-[(4-keto-6-methyl-2,3-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	2.3	-24.69	1	5	0	68	363.413	4	↓ MOL2 SDF SMILES Flexibase

1787477

Analogs

1960681

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Popular Name: BRD-K28614447-001-01-0 BRD-K28614447-001-01-0

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	1.9	-26.42	1	7	0	87	409.438	6	↓ MOL2 SDF SMILES Flexibase

1789918

Analogs

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Popular Name: 2-[[9-(2-ethoxy-2-keto-ethoxy)-4-keto-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl]oxy]acetic-acid-ethyl 2-[[9-(2-ethoxy-2-keto-ethoxy)-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	4.64	-16.44	0	8	0	101	390.388	10	↓ MOL2 SDF SMILES Flexibase

2087189

Analogs

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Popular Name: (2S)-2-acetamido-4-(methylthio)butyric-acid-(4-keto-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)-ester (2S)-2-acetamido-4-(methylthio)b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	2.1	-24.95	1	6	0	85	375.446	7	↓ MOL2 SDF SMILES Flexibase

2087191

Analogs

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Popular Name: (2R)-2-acetamido-4-(methylthio)butyric-acid-(4-keto-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)-ester (2R)-2-acetamido-4-(methylthio)b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	2.14	-27.91	1	6	0	85	375.446	7	↓ MOL2 SDF SMILES Flexibase

2090561

Analogs

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Popular Name: 7-ethoxy-8-propyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one 7-ethoxy-8-propyl-2,3-dihydro-1H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	2.88	-10.93	0	3	0	39	272.344	4	↓ MOL2 SDF SMILES Flexibase

2091382

Analogs

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Popular Name: (2S)-2-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-4-methyl-val (2S)-2-[[2-[(4-keto-6-methyl-2,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	1.78	-67.56	1	7	-1	108	386.424	7	↓ MOL2 SDF SMILES Flexibase

2091416

Analogs

6678256
6678267
6707363

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Popular Name: (2S,3S)-2-[[(2R)-2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoyl]amino]-3 (2S,3S)-2-[[(2R)-2-[(4-keto-7-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	2.1	-60.51	1	7	-1	108	400.451	7	↓ MOL2 SDF SMILES Flexibase

2091417

Analogs

6678256
6678267
6707363

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-[[(2S)-2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoyl]amino]-3 (2S,3S)-2-[[(2S)-2-[(4-keto-7-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	2.17	-60.33	1	7	-1	108	400.451	7	↓ MOL2 SDF SMILES Flexibase

2091430

Analogs

6418066

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Popular Name: (2S)-2-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-4-(methylthi (2S)-2-[[2-[(4-keto-6-methyl-2,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.45	0.87	-66.84	1	7	-1	108	404.464	8	↓ MOL2 SDF SMILES Flexibase

2091456

Analogs

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Popular Name: 2-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]acetate 2-[[2-[(4-keto-6-methyl-2,3-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.21	0.26	-54.42	1	7	-1	108	330.316	5	↓ MOL2 SDF SMILES Flexibase

2091508

Analogs

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Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]a (2S)-3-(1H-indol-3-yl)-2-[[2-[(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	0.58	-68.74	2	8	-1	124	459.478	7	↓ MOL2 SDF SMILES Flexibase

2091586

Analogs

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Popular Name: (2S)-4-methyl-2-(tosylamino)valeric-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)- (2S)-4-methyl-2-(tosylamino)vale…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	-0.38	-19.06	1	7	0	102	483.586	8	↓ MOL2 SDF SMILES Flexibase

2091592

Analogs

2149270

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Popular Name: (2S)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propionic-acid-(4-keto-6-methyl-2,3-dihydro-1H-cy (2S)-2-(tert-butoxycarbonylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.62	1.55	-22.44	2	8	0	110	502.567	8	↓ MOL2 SDF SMILES Flexibase

2091630

Analogs

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Popular Name: (2S)-2-(tert-butoxycarbonylamino)-4-(methylthio)butyric-acid-(4-keto-7-methyl-2,3-dihydro-1H-cyclope (2S)-2-(tert-butoxycarbonylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.46	2.11	-12.98	1	7	0	95	447.553	9	↓ MOL2 SDF SMILES Flexibase

2091804

Analogs

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Popular Name: (2S)-2-[[2-[(4-keto-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-2-phenyl-acetate (2S)-2-[[2-[(4-keto-2,3-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	0.91	-70.22	1	7	-1	108	392.387	6	↓ MOL2 SDF SMILES Flexibase

2091933

Analogs

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Popular Name: (2S)-2-(benzyloxycarbonylamino)propionic-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7 (2S)-2-(benzyloxycarbonylamino)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	2.48	-17.09	1	7	0	94	421.449	7	↓ MOL2 SDF SMILES Flexibase

2092122

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide N-(2,4-dimethoxyphenyl)-2-[(4-ke…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	2.01	-18.73	1	7	0	87	409.438	6	↓ MOL2 SDF SMILES Flexibase

2092282

Analogs

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Popular Name: N-homoveratryl-2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide N-homoveratryl-2-[(4-keto-7-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	1.59	-24.42	1	7	0	87	437.492	8	↓ MOL2 SDF SMILES Flexibase

2092361

Analogs

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Popular Name: (2S)-2-(benzyloxycarbonylamino)-3-phenyl-propionic-acid-(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c (2S)-2-(benzyloxycarbonylamino)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.88	2.48	-15.47	1	7	0	94	497.547	9	↓ MOL2 SDF SMILES Flexibase

2092369

Analogs

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Popular Name: (2S)-2-(benzyloxycarbonylamino)-3-methyl-butyric-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]c (2S)-2-(benzyloxycarbonylamino)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.19	2.61	-16.04	1	7	0	95	449.503	8	↓ MOL2 SDF SMILES Flexibase

2092434

Analogs

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Popular Name: 2-[[2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzoic-acid-ethyl 2-[[2-[(4-keto-7-methyl-2,3-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	3.38	-16.49	1	7	0	94	421.449	7	↓ MOL2 SDF SMILES Flexibase

2092450

Analogs

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Popular Name: (2S)-2-(tosylamino)propionic-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)-ester (2S)-2-(tosylamino)propionic-aci…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	-0.95	-20.2	1	7	0	102	441.505	6	↓ MOL2 SDF SMILES Flexibase

2092452

Analogs

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Popular Name: (2R)-2-(tosylamino)propionic-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)-ester (2R)-2-(tosylamino)propionic-aci…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	-1	-20.4	1	7	0	102	441.505	6	↓ MOL2 SDF SMILES Flexibase

2092604

Analogs

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Popular Name: (2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propionic-acid-(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta (2S)-2-(tert-butoxycarbonylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	2.67	-15.81	1	7	0	94	463.53	8	↓ MOL2 SDF SMILES Flexibase

2092758

Analogs

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Popular Name: 6-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]hexanoate 6-[[2-[(4-keto-6-methyl-2,3-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	0.61	-64.87	1	7	-1	108	386.424	9	↓ MOL2 SDF SMILES Flexibase

2092844

Analogs

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Popular Name: (2R)-2-[[2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-5-ureido-val (2R)-2-[[2-[(4-keto-6-methyl-2,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.74	5.56	-73.69	4	10	-1	164	430.437	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1890
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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